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Ca3B2Pd9

Alexandria ALEX

Alex-ID: agm024367916 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca3B2Pd9
Alex-ID
agm024367916
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
225.83
ų
Cell a
5.9841
Å
Cell b
5.9841
Å
Cell c
7.2821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3B2Pd9
Ca
3.00 · 21.4%
B
2.00 · 14.3%
Pd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.6566
eV/atom
Corrected total energy
-75.2883
eV
Raw total energy
-75.2883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

BPd2 CaB6 Ca2BPd6

Computed at

2024-11-09 10:56:13.533634

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024367916).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024367916
data_agm024367916
_cell_length_a     5.98409
_cell_length_b     5.98409
_cell_length_c     7.28214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.83244
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.66667 0.33333 0.66366 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.33333 0.66667 0.33634 1.00000
  B1 B 0.66667 0.33333 0.18709 1.00000
  B2 B 0.33333 0.66667 0.81291 1.00000
  Pd1 Pd 0.16105 0.83895 0.66146 1.00000
  Pd2 Pd 0.16105 0.32210 0.66146 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.83895 0.67790 0.33854 1.00000
  Pd5 Pd 0.32210 0.16105 0.33854 1.00000
  Pd6 Pd 0.67790 0.83895 0.66146 1.00000
  Pd7 Pd 0.83895 0.16105 0.33854 1.00000
  Pd8 Pd 0.00000 0.50000 0.00000 1.00000
  Pd9 Pd 0.50000 0.00000 0.00000 1.00000
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